ChemSpider 2D Image | 3,6-Dimethyl-2-phenyl-4-quinolinecarboxylic acid | C18H15NO2

3,6-Dimethyl-2-phenyl-4-quinolinecarboxylic acid

  • Molecular FormulaC18H15NO2
  • Average mass277.317 Da
  • Monoisotopic mass277.110291 Da
  • ChemSpider ID963424

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3,6-Dimethyl-2-phenyl-4-chinolincarbonsäure [German] [ACD/IUPAC Name]
3,6-Dimethyl-2-phenyl-4-quinolinecarboxylic acid [ACD/IUPAC Name]
3,6-Dimethyl-2-phenylquinoline-4-carboxylic acid
436089-38-2 [RN]
4-Quinolinecarboxylic acid, 3,6-dimethyl-2-phenyl- [ACD/Index Name]
Acide 3,6-diméthyl-2-phényl-4-quinoléinecarboxylique [French] [ACD/IUPAC Name]
3,6-Dimethyl-2-phenyl-quinoline-4-carboxylic acid
AC1LMNJO
AGN-PC-0K0YYG
AKOS002343156
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AL-315/40988798 [DBID]
MFCD03419304 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 456.7±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.5±3.0 kJ/mol
    Flash Point: 230.0±25.4 °C
    Index of Refraction: 1.655
    Molar Refractivity: 83.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.91
    ACD/LogD (pH 5.5): 2.51
    ACD/BCF (pH 5.5): 11.76
    ACD/KOC (pH 5.5): 39.11
    ACD/LogD (pH 7.4): 1.90
    ACD/BCF (pH 7.4): 2.90
    ACD/KOC (pH 7.4): 9.64
    Polar Surface Area: 50 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 227.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-009  (Modified Grain method)
    Subcooled liquid VP: 1.89E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.202
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.58752 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-012  atm-m3/mole
   Group Method:   1.20E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.822E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -10.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0298
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3232  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4127
   Biowin6 (MITI Non-Linear Model):   0.1885
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1871
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.52E-005 Pa (1.89E-007 mm Hg)
  Log Koa (Koawin est  ): 14.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.119 
       Octanol/air (Koa) model:  160 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3234 E-12 cm3/molecule-sec
      Half-Life =     0.617 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.409 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.696E+004
      Log Koc:  4.229 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.125E+008  hours   (3.385E+007 days)
    Half-Life from Model Lake : 8.864E+009  hours   (3.693E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.84e-005       14.8         1000       
   Water     9.9             900          1000       
   Soil      82              1.8e+003     1000       
   Sediment  8.13            8.1e+003     0          
     Persistence Time: 2e+003 hr

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